ChemSpider 2D Image | 2,2,2',4'-TETRACHLOROACETOPHENONE | C8H4Cl4O

2,2,2',4'-TETRACHLOROACETOPHENONE

  • Molecular FormulaC8H4Cl4O
  • Average mass257.929 Da
  • Monoisotopic mass255.901627 Da
  • ChemSpider ID67826

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,2',4'-TETRACHLOROACETOPHENONE
2,2-Dichlor-1-(2,4-dichlorphenyl)ethanon [German] [ACD/IUPAC Name]
2,2-Dichloro-1-(2,4-dichlorophenyl)ethanone [ACD/IUPAC Name]
2,2-Dichloro-1-(2,4-dichlorophényl)éthanone [French] [ACD/IUPAC Name]
2,4-Dichlorophenacylidene chloride
218-890-6 [EINECS]
2274-66-0 [RN]
Acetophenone, 2,2,2',4'-tetrachloro-
Ethanone, 2,2-dichloro-1-(2,4-dichlorophenyl)- [ACD/Index Name]
[2274-66-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00018859 [DBID]
O43MMI49GE [DBID]
NSC 81222 [DBID]
NSC81222 [DBID]
UNII:O43MMI49GE [DBID]
UNII-O43MMI49GE [DBID]
ZINC01574317 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 310.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 130.2±27.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 553.91
    ACD/KOC (pH 5.5): 3201.53
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 553.91
    ACD/KOC (pH 7.4): 3201.53
    Polar Surface Area: 17 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 168.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  308.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  81.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000352  (Modified Grain method)
        Subcooled liquid VP: 0.00123 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  26.83
           log Kow used: 3.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  90.181 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.68E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.453E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.40  (KowWin est)
      Log Kaw used:  -4.564  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.964
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0440
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8471  (months      )
       Biowin4 (Primary Survey Model) :   2.9215  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0510
       Biowin6 (MITI Non-Linear Model):   0.0039
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8418
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.164 Pa (0.00123 mm Hg)
      Log Koa (Koawin est  ): 7.964
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.83E-005 
           Octanol/air (Koa) model:  2.26E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00066 
           Mackay model           :  0.00146 
           Octanol/air (Koa) model:  0.0018 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.0897 E-12 cm3/molecule-sec
          Half-Life =     9.816 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =   117.787 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  377.2
          Log Koc:  2.577 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.076 (BCF = 11.91)
           log Kow used: 3.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1409  hours   (58.72 days)
        Half-Life from Model Lake : 1.551E+004  hours   (646.2 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.98  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.78  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.03            236          1000       
       Water     13.1            1.44e+003    1000       
       Soil      85              2.88e+003    1000       
       Sediment  0.873           1.3e+004     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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